O3
\\
C1 - Cl2
/
H4
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

Atomic Charges and Dipole Moment

C1 charge= 0.343
CL2 charge=-0.137
O3 charge=-0.305
H4 charge= 0.100
with a dipole moment of 1.97864 Debye

Bond Lengths:

between C1 and CL2: distance=1.817 ang___ between C1 and O3: distance=1.197 ang___
between C1 and H4: distance=1.108 ang___

Bond Angles:

for O3-C1-CL2: angle=123.3 deg___ for H4-C1-CL2: angle=109.2 deg___

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Bond Orders (Mulliken):

between C1 and CL2: order=0.950___ between C1 and O3: order=1.950___
between C1 and H4: order=0.926___

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Best Lewis Structure

The Lewis structure that is closest to your structure is determined. The hybridization of the atoms in this idealized Lewis structure is given in the table below. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

Hybridization in the Best Lewis Structure

1. A bonding orbital for C1-Cl2 with 1.9894 electrons
__has 41.65% C 1 character in a sp2.73 hybrid
__has 58.35% Cl 2 character in a s0.46 p3 hybrid

2. A bonding orbital for C1-O3 with 1.9988 electrons
__has 34.18% C 1 character in a sp1.70 hybrid
__has 65.82% O 3 character in a sp1.35 hybrid

3. A bonding orbital for C1-O3 with 1.9993 electrons
__has 31.50% C 1 character in a p-pi orbital ( 99.44% p 0.56% d)
__has 68.50% O 3 character in a p-pi orbital ( 99.77% p 0.23% d)

4. A bonding orbital for C1-H4 with 1.9851 electrons
__has 59.24% C 1 character in a sp1.70 hybrid
__has 40.76% H 4 character in a s orbital

12. A lone pair orbital for Cl2 with 1.9969 electrons
__made from a sp0.16 hybrid

13. A lone pair orbital for Cl2 with 1.9802 electrons
__made from a p3 hybrid

14. A lone pair orbital for Cl2 with 1.9323 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

15. A lone pair orbital for O3 with 1.9818 electrons
__made from a sp0.74 hybrid

16. A lone pair orbital for O3 with 1.8418 electrons
__made from a p3 hybrid

82. A antibonding orbital for C1-Cl2 with 0.1213 electrons
__has 58.35% C 1 character in a sp2.73 hybrid
__has 41.65% Cl 2 character in a s0.46 p3 hybrid

-With core pairs on: C 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 O 3 -

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Donor Acceptor Interactions in the Best Lewis Structure

The localized orbitals in your best Lewis structure can interact strongly. A filled bonding or lone pair orbital can act as a donor and an empty or filled bonding, antibonding, or lone pair orbital can act as an acceptor. These interactions can strengthen and weaken bonds. For example, a lone pair donor->antibonding acceptor orbital interaction will weaken the bond associated with the antibonding orbital. Conversly, an interaction with a bonding pair as the acceptor will strengthen the bond. Strong electron delocalization in your best Lewis structure will also show up as donor-acceptor interactions.
Interactions greater than 20 kJ/mol for bonding and lone pair orbitals are listed below.

The interaction of bonding donor orbital, 4, for C1-H4 with the antibonding acceptor orbital, 82, for C1-Cl2 is 26.1 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for Cl2 with the antibonding acceptor orbital, 83, for C1-O3 is 30.7 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for Cl2 with the second antibonding acceptor orbital, 84, for C1-O3 is 98.3 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 82, for C1-Cl2 is 234. kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 85, for C1-H4 is 109. kJ/mol.

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Molecular Orbital Energies

The orbital energies are given in eV, where 1 eV=96.49 kJ/mol. Orbitals with very low energy are core 1s orbitals. More antibonding orbitals than you might expect are sometimes listed, because d orbitals are always included for heavy atoms and p orbitals are included for H atoms. Up spins are shown with a ^ and down spins are shown as v.

20 ----- 2.745

19 ----- 2.283


18 ----- -1.074


17 ----- -3.161


16 -^-v- -7.732
15 -^-v- -8.196
14 -^-v- -8.429

13 -^-v- -11.43
12 -^-v- -11.94
11 -^-v- -12.72

10 -^-v- -15.68

9 -^-v- -21.49

8 -^-v- -27.73


7 -^-v- -190.7 6 -^-v- -190.8 5 -^-v- -191.1

4 -^-v- -249.1
3 -^-v- -270.8

2 -^-v- -508.0


1 -^-v- -2730.

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Total Electronic Energy

The total electronic energy is a very large number, so by convention the units are given in atomic units, that is Hartrees (H). One Hartree is 2625.5 kJ/mol. The energy reference is for totally dissociated atoms. In other words, the reference state is a gas consisting of nuclei and electrons all at infinite distance from each other. The electronic energy includes all electric interactions and the kinetic energy of the electrons. This energy does not include translation, rotation, or vibration of the the molecule.

Total electronic energy = -574.2133951838 Hartrees

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